[DFTB-Plus-User] 'Failure in dsygvd routine' error during relaxation
vinayhegde at jncasr.ac.in
Sat Jan 5 10:13:50 CET 2013
Thanks. I was actually trying to freeze-in an unstable phonon mode and
then fully relax the system. I realize now that I did not freeze-in the
corresponding mode correctly and that may have resulted in an
unphysical configuration, and the subsequent error.
Thanks for the help!
Vinay Ishwar Hegde
Theoretical Sciences Unit (TSU)
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
Jakkur, Bangalore 560 064
Email: vinayhegde at jncasr.ac.in
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